Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

Computer Physics Communications

Volumn 180, Issue 12, 2009, Pages 2680-2697

  Zerbetto, Mirco ^a   Polimeno, Antonino ^a   Barone, Vincenzo ^b  

^a UNIVERSITY OF PADOVA   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

Density functional theory; Electron spin resonance; Rotational diffusion; Stochastic Liouville equation

Indexed keywords

AB INITIO SIMULATIONS; ATOMISTIC LEVELS; CATALOGUE IDENTIFIERS; COARSE-GRAINED; COMPLEX SYSTEMS; COMPUTATIONAL APPROACH; COMPUTATIONAL METHODOLOGY; DIFFUSION TENSOR; DISTRIBUTED PROGRAM; DYNAMICAL PROPERTIES; ELECTRON SPIN RESONANCE; ELECTRON SPIN RESONANCE MEASUREMENTS; ESR SPECTRA; GRAPHICAL INTERFACE; INTEGRATED APPROACH; IRELAND; MOLECULAR PROPERTIES; NUMERICAL SOLUTION; OPERATING SYSTEMS; ORDERED PHASIS; PARALLELIZED ALGORITHM; PARAMAGNETIC MOLECULES; PROGRAMMING LANGUAGE; QUANTUM MECHANICAL; RECOMPILATION; ROTATIONAL DIFFUSION; RUNNING TIME; SMALL MOLECULES; SOFTWARE TOOL; SOLUTION METHODS; SPECTRAL LINE; STOCHASTIC LIOUVILLE EQUATION; TEST DATA;

ALGEBRA; COMPUTER AIDED SOFTWARE ENGINEERING; COMPUTER SOFTWARE; DENSITY FUNCTIONAL THEORY; DIFFUSION IN SOLIDS; ELECTRONS; ELECTROSLAG REMELTING; FLUID DYNAMICS; GRAPHICAL USER INTERFACES; HEMODYNAMICS; INDEPENDENT COMPONENT ANALYSIS; INTERNET PROTOCOLS; JAVA PROGRAMMING LANGUAGE; LARGE SCALE SYSTEMS; MICROCOMPUTERS; MOLECULES; PARAMAGNETIC RESONANCE; PHASE INTERFACES; PROBLEM ORIENTED LANGUAGES; PROGRAM INTERPRETERS; RESONANCE; SPECTROSCOPY; SPIN DYNAMICS; TENSORS; TEST FACILITIES; TOWERS; WINDOWS OPERATING SYSTEM;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 70350613935     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.06.017     Document Type: Article

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